2-{[(3,4-dichlorophenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide

• ChemBase ID: 609426
• Molecular Formular: C13H12Cl2N4O
• Molecular Mass: 311.16658
• Monoisotopic Mass: 310.03881638
• SMILES: N(C(=O)CNCc1cc(c(cc1)Cl)Cl)c1nccnc1
• Canonical SMILES: O=C(Nc1cnccn1)CNCc1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C13H12Cl2N4O/c14-10-2-1-9(5-11(10)15)6-17-8-13(20)19-12-7-16-3-4-18-12/h1-5,7,17H,6,8H2,(H,18,19,20)
• InChIKey: IAIHUZHWRVKLSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(3,4-dichlorophenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• IUPAC Traditional name: 2-{[(3,4-dichlorophenyl)methyl]amino}-N-(pyrazin-2-yl)acetamide
• Synonyms: 2-[(3,4-dichlorobenzyl)amino]-N-pyrazin-2-ylacetamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.337984
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.4568162
• LogD (pH = 7.4): 1.2557809
• Log P: 1.8110819
• Molar Refractivity: 79.2772 cm^3
• Polarizability: 30.19905 Å^3
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 2
• Log P: 2.44
• LOG S: -3.56
• Polar Surface Area: 66.91 Å^2
• Rotatable Bonds: 5